| 초록 |
For the next generation Li-ion battery, it is of importance to develop a solid-state electrolyte that secures the stability during the operation. Sulfide and oxide electrolytes have been extensively studied for their possibility, but they have prolonged limitations such as low Li-ion conductivity or stability along with the compatibility toward the electrode materials. Recent focus is to shift the gear toward the halide materials, which have high electrochemical stabilities. Here, we investigate several candidates of halospinel electrolytes (Li2Sc2/3X4, X=Cl, Br, and I)and the role of anion bonding in spinel structure for solid-state electrolyte. We search the thermodynamically stable structures considering possible arrangements of Li and Sc. Then, we calculate the Li-ion conductivity of Li2Sc2/3X4, and further understand the microscopic Li-ion diffusion mechanism via anionic charge and statistical analysis of ab-initio molecular dynamics simulations. Consequentially, we propose Li2Sc2/3Cl4 as a promising solid-state electrolyte with halospinel structure. |
